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Sponsored Artificial Intelligence: A Modern Approach, Global Edition Artificial Intelligence: A Modern Approach, Global Edition

Author

Xing Wu

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Open access Jul 2026

Benchmarking semiempirical quantum chemical methods on liquid water.

Stimulated by the renewed interest and recent developments in semiempirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water under ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional neglect of diatomic differential overlap...

Xin Wu, Hossam Elgabarty, Vahideh Alizadeh et al. · 1 citation

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